2136908 -OEChem-04252404553D 51 55 0 0 0 0 0 0 0999 V2000 1.9735 -5.7236 -1.7327 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8246 1.3377 0.5804 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8757 3.5528 -0.7926 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2774 -0.3502 1.0470 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3047 2.8706 -0.9430 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 2.5391 -0.9173 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2202 0.6145 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7713 1.7591 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5759 0.8625 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6639 1.8999 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7668 -1.5106 1.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0741 -0.1710 0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8687 1.3765 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6036 0.5059 0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6508 2.7408 -0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0896 -2.6377 0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4889 1.4861 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0144 2.5985 -0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1530 0.7078 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1999 -2.9567 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2738 -3.3454 1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2244 -0.6905 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3287 1.4566 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4995 -4.0022 -1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5735 -4.3910 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6863 -4.7194 -0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4490 -1.3283 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5533 0.8188 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6134 -0.5737 0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5779 0.6370 -0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1620 4.6360 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0203 -1.8747 2.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5934 -1.2684 2.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7034 -0.9424 1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0399 -0.3397 1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2857 3.6099 -1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7462 -2.4505 -0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9722 -3.0995 1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3521 -1.3161 -0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3036 2.5430 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1935 -4.2626 -1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4974 -4.9496 0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4981 -2.4129 0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4601 1.4061 0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5673 -1.0705 0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5246 1.1524 -1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2139 -0.3903 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6221 0.6073 -0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8674 5.3066 -0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6206 4.2698 1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2493 5.1953 0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 17 1 0 0 0 0 2 30 1 0 0 0 0 3 18 1 0 0 0 0 3 31 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 13 2 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 8 10 1 0 0 0 0 8 15 2 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 11 16 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 37 1 0 0 0 0 21 25 2 0 0 0 0 21 38 1 0 0 0 0 22 27 1 0 0 0 0 22 39 1 0 0 0 0 23 28 2 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 27 29 2 0 0 0 0 27 43 1 0 0 0 0 28 29 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 2136908 > 0.8 > 1 10 11 5 2 8 6 3 7 9 4 > 43 1 -0.19 10 0.35 11 0.51 12 -0.05 13 0.35 14 -0.15 15 -0.15 16 -0.14 17 0.08 18 0.08 19 0.09 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.19 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.28 31 0.28 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.45 6 -0.45 7 0.1 8 0.09 9 0.03 > 5 > 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 acceptor 5 5 6 9 10 13 rings 6 16 20 21 24 25 26 rings 6 19 22 23 27 28 29 rings 6 4 7 8 9 10 12 rings 6 7 8 14 15 17 18 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00209B4C00000001 > 140.1174 > 52.09 > 10050765 1 18264205808638124725 10906281 52 17895490188710221185 11014199 57 17835801893824962320 11135926 11 18410003360888102781 11181472 205 18340486661541080509 11421498 54 18131639971745384969 11445158 3 17461159035569098301 11488393 25 18337965479964619330 11513181 2 18342172246640585607 11963148 33 18188202204306201843 12788726 201 17544745090185608210 1361 2 18336547234529076960 13692114 37 18196358445763507091 14028597 1 17775297036164255609 14040221 310 17049364559172752028 14705955 166 9869254171727149980 14790565 3 18265615570779494713 14863182 85 18334861618826341551 15927050 60 18195245744549523710 16728300 4 17534875552335417218 17909252 39 18268433425570475818 18681886 176 18263638631450525416 1979834 28 18269540689672061899 20028762 73 18411135878585187244 21197605 99 18189058771208612659 21344244 181 18198361713115186492 21344244 246 18340776927619436086 2260408 40 17772747165625703875 23559900 14 18192420871612955145 25019877 29 18264209282306409940 255183 313 17906465676549186273 255183 451 18054508006859356431 38695281 34 18339360872068497955 4017518 198 18341904034749231638 4280585 95 17687736147628264586 4461854 278 17977403942656442027 46194498 28 18265330599878727259 5265222 85 18191879018433735020 59755656 215 18260268533863477635 6287921 2 18269825437661901331 6669772 16 18342182197847039286 6700243 42 16691908410923519686 9658208 31 17981886646951081344 > 604.01 11.73 6.86 1.09 16.96 7.84 0.04 -6.55 0.19 -10.16 -2.75 -0.5 0.8 0.45 > 1346.526 > 324.8 > 2 5 10 $$$$